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Compound Detail

CHEMBL4287203

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COc1ccc2c(c1)CC[C@H](NCCCc1ccccc1)C[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287203
Phase Preclinical
Structure Type MOL
InChI Key UVSBTRVDVBPUOS-RXVVDRJESA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.66
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO2
MW 325.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.25

Activity Summary

Ki 6 meas. best 8.04
IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 8.04 8.04 9.2 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 Ki 7.8 7.8 16.0 4
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 9.2 nM 8.04 Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membra... 30881618
Glutamate receptor ionotropic, NMDA 2B IC50 = 12.0 nM 7.92 Antagonist activity at GluN2B receptor (unknown origin) expressed in mouse L (tk... 30108812
Unchecked IC50 = 12.0 nM 7.92 Cytoprotection against glutamate/glycine-induced cytotoxicity against mouse LTK ... 31843460
Glutamate receptor ionotropic, NMDA 2B Ki = 16.0 nM 7.8 Displacement of [3H]-ifenprodil from GluN2B receptor (unknown origin) expressed ... 30108812
Glutamate receptor ionotropic, NMDA 2B Ki = 16.0 nM 7.8 Displacement of [3H]-ifenprodil from GluN2B (unknown origin) expressed in rat L(... 30881618
Glutamate receptor ionotropic, NMDA 2B Ki = 16.0 nM 7.8 Inhibition of GluN2B (unknown origin) 30881618
Glutamate receptor ionotropic, NMDA 2B Ki = 16.0 nM 7.8 Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse ... 31843460
Sigma non-opioid intracellular receptor 1 Ki = 132.0 nM 6.88 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 30881618

Literature References

PubMed DOI Target Context # Activities
30108812 10.1039/C6MD00621C Glutamate receptor ionotropic, NMDA 2B 2
30881618 10.1039/C8MD00545A Glutamate receptor ionotropic, NMDA 2B 2
30881618 10.1039/C8MD00545A Sigma non-opioid intracellular receptor 1 1
30881618 10.1039/C8MD00545A Sigma intracellular receptor 2 1
31843460 10.1016/j.bmc.2019.115245 Glutamate receptor ionotropic, NMDA 2B 1
31843460 10.1016/j.bmc.2019.115245 Unchecked 1

Data from ChEMBL 36 via Core Engine